GENERAL INFO

Title: 000228406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -690.446715280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 1.5464 1.9100 2.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0510 -86.4387 -89.8864 -4.4354 5.4055 -1.6441

JOB |

Energies

Energy Value Units
SCF Done: -690.446712462 Eh
Zero-point correction 0.233621 Eh
Thermal correction to Energy 0.247470 Eh
Thermal correction to Enthalpy 0.248415 Eh
Thermal correction to Gibbs Free Energy 0.192661 Eh
Sum of electronic and zero-point Energies -690.213092 Eh
Sum of electronic and thermal Energies -690.199242 Eh
Sum of electronic and thermal Enthalpies -690.198298 Eh
Sum of electronic and thermal Free Energies -690.254051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6996 -1.5309 -1.8915 2.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5915 -87.3608 -90.2952 3.7823 -5.0908 -0.9885

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